tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate

C14H18FNO3 — CID 158354127

IUPACtert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate
SMILESCC(CC(=O)OC(C)(C)C)c1ccc(F)c(N=O)c1
InChIInChI=1S/C14H18FNO3/c1-9(7-13(17)19-14(2,3)4)10-5-6-11(15)12(8-10)16-18/h5-6,8-9H,7H2,1-4H3
InChIKeyNIMDFJNDBHTKRM-UHFFFAOYSA-N
MW267.30 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate

tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate (PubChem CID 158354127) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate
PubChem CID158354127
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nametert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate
SMILESCC(CC(=O)OC(C)(C)C)c1ccc(F)c(N=O)c1
InChIInChI=1S/C14H18FNO3/c1-9(7-13(17)19-14(2,3)4)10-5-6-11(15)12(8-10)16-18/h5-6,8-9H,7H2,1-4H3
InChIKeyNIMDFJNDBHTKRM-UHFFFAOYSA-N
XLogP4.06
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
CID 58288302
tert-butyl 3-(6-amino-3-pyridinyl)butanoate
CID 167726069
tert-butyl 3-[[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]butanoate
CID 110013383
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 160875885
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
CID 155971124
3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate
CID 11219324
(2S)-2-[(4-chloro-2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58222058
tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
CID 116687870
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate?
The IUPAC name of tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate (CID 158354127) is tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate.
What is the SMILES notation for tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate?
The canonical SMILES for tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate is CC(CC(=O)OC(C)(C)C)c1ccc(F)c(N=O)c1.
What is the InChIKey of tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate?
The InChIKey is NIMDFJNDBHTKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9(7-13(17)19-14(2,3)4)10-5-6-11(15)12(8-10)16-18/h5-6,8-9H,7H2,1-4H3.
What are the key properties of tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate?
tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate has a molecular weight of 267.30 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate is sourced from PubChem (CID 158354127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).